Publications and Research
Document Type
Article
Publication Date
August 2007
Abstract
The structure of single walled armchair and zig-zag carbon nanotubes having 70 atoms and two carbons replaced by boron or nitrogen is obtained at minium energy using HF/6-31G* molecular orbital theory. The calculations show that the ground state of the zig-zag tubes is a triplet state while for the armchair tubes it is a singlet. In the zig-zag tubes the density of states at the Fermi level is greater for the spin down states compared to the spin up state indicating that the doped tubes could be ferromagnetic.
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Comments
This work was originally published in Nanoscale Research Letters, available at doi:10.1007/s11671-007-9082-4.